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1

A comparative study of the hydroxy acids from the Murchison, GRA 95229 and LAP 02342 meteorites

Sandra Pizzarello, Yi Wang, Galina M. Chaban

Journal:

Geochimica et Cosmochimica Acta

Year:

2010

Language:

english

File:

PDF, 631 KB

english, 2010

2

On the stability of HKrOH: a theoretical study

Galina M. Chaban

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 337 KB

english, 2004

3

Theoretical study of chemical compounds formed by insertion of rare gas atoms into glycine molecule: a step towards bio-rare gas chemistry?

Galina M. Chaban

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 248 KB

english, 2005

4

Infrared spectrum of HXeI revisited: anharmonic vibrational calculations and matrix isolation experiments

Jan Lundell, Mika Pettersson, Leonid Khriachtchev, Markku Räsänen, Galina M Chaban, R.Benny Gerber

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 84 KB

english, 2000

5

Combined ab initio and anharmonic vibrational spectroscopy calculations for rare gas containing fluorohydrides, HRgF

Jan Lundell, Galina M Chaban, R Benny Gerber

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 137 KB

english, 2000

6

Theoretical study of decomposition pathways for HArF and HKrF

Galina M Chaban, Jan Lundell, R Benny Gerber

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 280 KB

english, 2002

7

The structure and stability of van der Waals complexes of Al with H2

Galina Chaban, Mark S. Gordon

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 471 KB

english, 1997

8

Ab initio calculations of anharmonic vibrational spectroscopy for hydrogen fluoride (HF)n (n=3, 4) and mixed hydrogen fluoride/water (HF)n(H2O)n (n=1, 2, 4) clusters

Galina M Chaban, R.Benny Gerber

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2002

Language:

english

File:

PDF, 145 KB

english, 2002

9

Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic molecules

Galina M. Chaban, R. Benny Gerber

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2008

Language:

english

File:

PDF, 346 KB

english, 2008

10

Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions

Galina Chaban, Michael W. Schmidt, Mark S. Gordon

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1997

Language:

english

File:

PDF, 411 KB

english, 1997

11

Carbon dioxide on planetary bodies: Theoretical and experimental studies of molecular complexes

Galina M. Chaban, Max Bernstein, Dale P. Cruikshank

Journal:

Year:

2007

Language:

english

File:

PDF, 586 KB

english, 2007

12

A natural orbital diagnostic for multiconfigurational character in correlated wave functions

Gordon, Mark S., Schmidt, Michael W., Chaban, Galina M., Glaesemann, Kurt R., Stevens, Walter J., Gonzalez, Carlos

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 375 KB

english, 1999

13

[American Institute of Aeronautics and Astronautics 46th AIAA Aerospace Sciences Meeting and Exhibit - Reno, Nevada ()] 46th AIAA Aerospace Sciences Meeting and Exhibit - Vibrational and Rotational Excitation and Relaxation of Nitrogen from Accurate Theoretical Calculations

Jaffe, Richard, Schwenke, David, Chaban, Galina, Huo, Winifred

Year:

2008

Language:

english

File:

PDF, 2.03 MB

english, 2008

14

Anharmonic Vibrational Spectroscopy Calculations for Novel Rare-Gas-Containing Compounds: HXeH, HXeCl, HXeBr, and HXeOH

Lundell, Jan, Chaban, Galina M., Gerber, R. Benny

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 56 KB

english, 2000

15

Ab initio calculations of 6- and 7-carbon meteoritic amino acids and their diastereomers

Galina M. CHABAN, Sandra PIZZARELLO

Journal:

Meteoritics and Planetary Science

Year:

2010

Language:

english

File:

PDF, 357 KB

english, 2010

16

Calculation of Vibrational Transition Frequencies and Intensities in Water Dimer: Comparison of Different Vibrational Approaches

Kjaergaard, Henrik G., Garden, Anna L., Chaban, Galina M., Gerber, R. Benny, Matthews, Devin A., Stanton, John F.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 129 KB

english, 2008

17

Anharmonic Vibrational Spectroscopy of Nitriles and Their Complexes with Water

Chaban, Galina M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 77 KB

english, 2004

18

[American Institute of Aeronautics and Astronautics 46th AIAA Aerospace Sciences Meeting and Exhibit - Reno, Nevada ()] 46th AIAA Aerospace Sciences Meeting and Exhibit - Dissociation Cross Sections and Rate Coefficients for Nitrogen from Accurate Theoretical Calculations

Chaban, Galina, Jaffe, Richard, Schwenke, David, Huo, Winifred

Year:

2008

Language:

english

File:

PDF, 1.12 MB

english, 2008

19

[American Institute of Aeronautics and Astronautics 47th AIAA Aerospace Sciences Meeting including The New Horizons Forum and Aerospace Exposition - Orlando, Florida ()] 47th AIAA Aerospace Sciences Meeting including The New Horizons Forum and Aerospace Exposition - Theoretical Analysis of N2 Collisional Dissociation and Rotation-Vibration Energy Transfer

Jaffe, Richard, Schwenke, David, Chaban, Galina

Year:

2009

Language:

english

File:

PDF, 2.16 MB

english, 2009

20

[American Institute of Aeronautics and Astronautics 10th AIAA/ASME Joint Thermophysics and Heat Transfer Conference - Chicago, Illinois ()] 10th AIAA/ASME Joint Thermophysics and Heat Transfer Conference - Vibration-Rotation Excitation and Dissociation in N2-N2 Collisions from Accurate Theoretical Calculations

Jaffe, Richard, Schwenke, David, Chaban, Galina

Year:

2010

Language:

english

File:

PDF, 501 KB

english, 2010

21

Theoretical study of infrared and Raman spectra of hydrated magnesium sulfate salts

Chaban, Galina M., Huo, Winifred M., Lee, Timothy J.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 599 KB

english, 2002

22

Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N -Methylacetamide

Gregurick, Susan K., Chaban, Galina M., Gerber, R. Benny

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 691 KB

english, 2002

23

Degenerate perturbation theory corrections for the vibrational self-consistent field approximation: Method and applications

Matsunaga, Nikita, Chaban, Galina M., Gerber, R. Benny

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 268 KB

english, 2002

24

Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field

Chaban, Galina M., Jung, Joon O., Gerber, R. Benny

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 242 KB

english, 1999

25

Anharmonic Vibrational Spectroscopy of Glycine: Testing of ab Initio and Empirical Potentials

Chaban, Galina M., Jung, Joon O., Gerber, R. Benny

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 211 KB

english, 2000

26

Anharmonic Vibrational Spectroscopy of Hydrogen-Bonded Systems Directly Computed from ab Initio Potential Surfaces: (H 2 O) n , n = 2, 3; Cl - (H 2 O) n , n = 1, 2; H + (H 2 O) n , n = 1, 2; H 2 O−CH

Chaban, Galina M., Jung, Joon O., Gerber, R. Benny

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 80 KB

english, 2000

27

Vibrational spectroscopy of (SO[sub 4][sup 2−])⋅(H[sub 2]O)[sub n] clusters, n=1–5: Harmonic and anharmonic calculations and experiment

Miller, Yifat, Chaban, Galina M., Zhou, Jia, Asmis, Knut R., Neumark, Daniel M., Benny Gerber, R.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 728 KB

english, 2007

28

Potential Energy Surfaces for Dissociation Reactions of High-Energy Isomers of N 2 O 2

Chaban, Galina, Gordon, Mark S., Nguyen, Kiet A.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 317 KB

english, 1997

29

Theoretical Study of Gas Phase Tautomerization Reactions for the Ground and First Excited Electronic States of Adenine

Salter, Latasha M., Chaban, Galina M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 84 KB

english, 2002

30

Anharmonic Vibrational Spectroscopy of the F - (H 2 O) n Complexes, n = 1, 2

Chaban, Galina M., Xantheas, Sotiris S., Gerber, R. Benny

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 59 KB

english, 2003

31

The Reactions Al( 2 P) + H 2 → AlH 2 (1 2 A‘, 2 2 A‘) → AlH 2 (X 2 A 1 ) or AlH(X 1 Σ + ) + H: Unusual Conical Intersections and Possible Nonadiabatic Recrossing

Chaban, Galina, Gordon, Mark S., Yarkony, David R.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 236 KB

english, 1997

32

The Ground and Excited State Hydrogen Transfer Potential Energy Surface in 7-Azaindole

Chaban, Galina M., Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 91 KB

english, 1999

33

Vibrational Spectroscopy of Protonated Imidazole and its Complexes with Water Molecules: Ab Initio Anharmonic Calculations and Experiments †

Adesokan, Adeyemi A., Chaban, Galina M., Dopfer, Otto, Gerber, R. Benny

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 161 KB

english, 2007

34

[American Institute of Aeronautics and Astronautics 43rd AIAA Thermophysics Conference - New Orleans, Louisiana ()] 43rd AIAA Thermophysics Conference - Theoretical Determination of High-Temperature Absorption Spectra for C3 in the Near-UV and VUV

Jaffe, Richard, Chaban, Galina, Schwenke, David

Year:

2012

Language:

english

File:

PDF, 770 KB

english, 2012

35

Transition from Hydrogen Bonding to Ionization in (HCl) n (NH 3 ) n and (HCl) n (H 2 O) n Clusters: Consequences for Anharmonic Vibrational Spectroscopy

Chaban, Galina M., Gerber, R. Benny, Janda, Kenneth C.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 109 KB

english, 2001

36

Photodissociation Dynamics of Molecular Fluorine in an Argon Matrix Induced by Ultrashort Laser Pulses †

Chaban, Galina, Gerber, R. Benny, Korolkov, Mikhail V., Manz, Jörn, Niv, Masha Y., Schmidt, Burkhard

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 302 KB

english, 2001

37

Anharmonic vibrational spectroscopy of the glycine–water complex: Calculations for ab initio, empirical, and hybrid quantum mechanics/molecular mechanics potentials

Chaban, Galina M., Gerber, R. Benny

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 553 KB

english, 2001

38

Photoionization Dynamics of Glycine: The First 10 Picoseconds

Shemesh, Dorit, Chaban, Galina M., Gerber, R. Benny

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 263 KB

english, 2004

39

Anharmonic vibrational spectroscopy calculations for (NH3)(HF) and (NH3)(DF): fundamental, overtone, and combination transitions

Brindle, Carrie A., Chaban, Galina M., Gerber, R. Benny, Janda, Kenneth C.

Journal:

Physical Chemistry Chemical Physics

Year:

2005

Language:

english

File:

PDF, 645 KB

english, 2005

40

Spectroscopically-tested, improved, semi-empirical potentials for biological molecules: Calculations for glycine, alanine and prolineElectronic supplementary information (ESI) available: Geometries (MP2 and PM3) of alanine, glycine and proline conformers I and II. See http://www.rsc.org/suppdata/cp/b3/b315326f/

Brauer, Brina, Chaban, Galina M., Gerber, R. Benny

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 582 KB

english, 2004

41

On the structure and stability of geometrical isomers of N3F

Chaban, Galina, Yarkony, David R., Gordon, Mark S.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 406 KB

english, 1995

42

Theoretical study of Van der Waals complexes of Al atom with N[sub 2]

Chaban, Galina, Gordon, Mark S.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 284 KB

english, 1997

43

Lifetime and decomposition pathways of a chemically bound helium compound

Chaban, Galina M., Lundell, Jan, Gerber, R. Benny

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 287 KB

english, 2001

44

Ab Initio Study of Guanine Damage by Hydroxyl Radical

Chaban, Galina M., Wang, Dunyou, Huo, Winifred M.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.88 MB

english, 2015

45

Interfacing Electronic Structure Theory with Dynamics

Gordon, Mark S., Chaban, Galina, Taketsugu, Tetsuya

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 2.11 MB

english, 1996

46

Structure and Stability of M−H 2 Complexes

Chaban, Galina, Gordon, Mark S.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 155 KB

english, 1996

47

[American Institute of Aeronautics and Astronautics 55th AIAA Aerospace Sciences Meeting - Grapevine, Texas ()] 55th AIAA Aerospace Sciences Meeting - On the development of a new nonequilibrium chemistry model for Mars entry

Jaffe, Richard L., Schwenke, David W., Chaban, Galina M., Prabhu, Dinesh K., Johnston, Christopher O., Panesi, Marco

Language:

english

File:

PDF, 1.10 MB

english